[1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid

C37H60N2O9 — CID 131719773

About [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid

[1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid (PubChem CID 131719773) has the molecular formula C37H60N2O9 and a molecular weight of 676.89 g/mol. Its IUPAC name is [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid.

Molecular Properties

• Compound Name: [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid
• PubChem CID: 131719773
• Molecular Formula: C37H60N2O9
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.43
• IUPAC Name: [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid
• SMILES: CC(=O)CC(=O)O.CC(=O)OC1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)[C@@H](N5CCC(OC(C)=O)CC5)C[C@@H]43)C[C@@H]2O)CC1
• InChI: InChI=1S/C33H54N2O6.C4H6O3/c1-20(36)40-23-8-13-34(14-9-23)28-18-27-25-6-5-22-17-30(38)29(35-15-10-24(11-16-35)41-21(2)37)19-33(22,4)26(25)7-12-32(27,3)31(28)39;1-3(5)2-4(6)7/h22-31,38-39H,5-19H2,1-4H3;2H2,1H3,(H,6,7)/t22-,25+,26-,27-,28-,29-,30-,31-,32-,33-;/m0./s1
• InChIKey: NTOYZWPSNSXROM-SXALLXMWSA-N
• XLogP: 3.81
• TPSA: 153.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid?

The IUPAC name of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid (CID 131719773) is [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid.

What is the SMILES notation for [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid?

The canonical SMILES for [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid is CC(=O)CC(=O)O.CC(=O)OC1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)[C@@H](N5CCC(OC(C)=O)CC5)C[C@@H]43)C[C@@H]2O)CC1.

What is the InChIKey of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid?

The InChIKey is NTOYZWPSNSXROM-SXALLXMWSA-N. The full InChI is InChI=1S/C33H54N2O6.C4H6O3/c1-20(36)40-23-8-13-34(14-9-23)28-18-27-25-6-5-22-17-30(38)29(35-15-10-24(11-16-35)41-21(2)37)19-33(22,4)26(25)7-12-32(27,3)31(28)39;1-3(5)2-4(6)7/h22-31,38-39H,5-19H2,1-4H3;2H2,1H3,(H,6,7)/t22-,25+,26-,27-,28-,29-,30-,31-,32-,33-;/m0./s1.

What are the key properties of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid?

[1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid has a molecular weight of 676.89 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-(4-acetyloxypiperidin-1-yl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]piperidin-4-yl] acetate;3-oxobutanoic acid is sourced from PubChem (CID 131719773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).